2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde

C27H26ClF2NO4 — CID 156856317

IUPAC2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
SMILESNCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)ccc(OCCO)c2F)O1
InChIInChI=1S/C27H26ClF2NO4/c28-25-20(29)14-22-19(15-27(35-22,10-4-5-11-31)18-6-2-1-3-7-18)24(25)23-17(16-33)8-9-21(26(23)30)34-13-12-32/h1-3,6-9,14,16,32H,4-5,10-13,15,31H2
InChIKeyDLUMJLCYKUPGME-UHFFFAOYSA-N
MW501.96 g/mol
LogP5.43
Rot. Bonds10

About 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde

2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde (PubChem CID 156856317) has the molecular formula C27H26ClF2NO4 and a molecular weight of 501.96 g/mol. Its IUPAC name is 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde.

Molecular Properties

Compound Name2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
PubChem CID156856317
Molecular FormulaC27H26ClF2NO4
Molecular Weight501.96 g/mol
Exact Mass501.15
IUPAC Name2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
SMILESNCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)ccc(OCCO)c2F)O1
InChIInChI=1S/C27H26ClF2NO4/c28-25-20(29)14-22-19(15-27(35-22,10-4-5-11-31)18-6-2-1-3-7-18)24(25)23-17(16-33)8-9-21(26(23)30)34-13-12-32/h1-3,6-9,14,16,32H,4-5,10-13,15,31H2
InChIKeyDLUMJLCYKUPGME-UHFFFAOYSA-N
XLogP5.43
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.96
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
The IUPAC name of 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde (CID 156856317) is 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde.
What is the SMILES notation for 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
The canonical SMILES for 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde is NCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)ccc(OCCO)c2F)O1.
What is the InChIKey of 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
The InChIKey is DLUMJLCYKUPGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2NO4/c28-25-20(29)14-22-19(15-27(35-22,10-4-5-11-31)18-6-2-1-3-7-18)24(25)23-17(16-33)8-9-21(26(23)30)34-13-12-32/h1-3,6-9,14,16,32H,4-5,10-13,15,31H2.
What are the key properties of 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde has a molecular weight of 501.96 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde is sourced from PubChem (CID 156856317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).